USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 78 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 PHE N :NH3+ 149:sc= 0.313 (180deg=0.0671) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= -1.38! C(o=-1.4!,f=-1.5!) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.213 1.234 0.812 1.00 0.00 N ATOM 2 CA PHE A 1 2.247 1.872 -0.064 1.00 0.00 C ATOM 3 C PHE A 1 2.560 0.939 -1.274 1.00 0.00 C ATOM 4 O PHE A 1 2.318 1.299 -2.426 1.00 0.00 O ATOM 5 CB PHE A 1 3.527 2.286 0.740 1.00 0.00 C ATOM 6 CG PHE A 1 3.312 2.908 2.132 1.00 0.00 C ATOM 7 CD1 PHE A 1 2.806 4.205 2.267 1.00 0.00 C ATOM 8 CD2 PHE A 1 3.496 2.119 3.273 1.00 0.00 C ATOM 9 CE1 PHE A 1 2.479 4.699 3.527 1.00 0.00 C ATOM 10 CE2 PHE A 1 3.169 2.615 4.530 1.00 0.00 C ATOM 11 CZ PHE A 1 2.659 3.906 4.658 1.00 0.00 C ATOM 0 H1 PHE A 1 1.367 1.524 1.799 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.266 1.535 0.506 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.287 0.199 0.740 1.00 0.00 H new ATOM 0 HA PHE A 1 1.845 2.805 -0.459 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.153 1.401 0.858 1.00 0.00 H new ATOM 0 HB3 PHE A 1 4.091 2.997 0.136 1.00 0.00 H new ATOM 0 HD1 PHE A 1 2.669 4.824 1.393 1.00 0.00 H new ATOM 0 HD2 PHE A 1 3.894 1.120 3.177 1.00 0.00 H new ATOM 0 HE1 PHE A 1 2.085 5.699 3.628 1.00 0.00 H new ATOM 0 HE2 PHE A 1 3.310 2.000 5.407 1.00 0.00 H new ATOM 0 HZ PHE A 1 2.403 4.291 5.634 1.00 0.00 H new ATOM 21 N GLN A 2 3.073 -0.273 -0.992 1.00 0.00 N ATOM 22 CA GLN A 2 3.181 -1.379 -1.983 1.00 0.00 C ATOM 23 C GLN A 2 1.828 -2.057 -2.396 1.00 0.00 C ATOM 24 O GLN A 2 1.638 -2.359 -3.577 1.00 0.00 O ATOM 25 CB GLN A 2 4.226 -2.364 -1.383 1.00 0.00 C ATOM 26 CG GLN A 2 4.575 -3.609 -2.240 1.00 0.00 C ATOM 27 CD GLN A 2 3.981 -4.933 -1.742 1.00 0.00 C ATOM 28 OE1 GLN A 2 4.512 -5.584 -0.850 1.00 0.00 O ATOM 29 NE2 GLN A 2 2.881 -5.386 -2.292 1.00 0.00 N ATOM 0 H GLN A 2 3.428 -0.522 -0.069 1.00 0.00 H new ATOM 0 HA GLN A 2 3.503 -0.985 -2.947 1.00 0.00 H new ATOM 0 HB2 GLN A 2 5.146 -1.811 -1.193 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.856 -2.708 -0.417 1.00 0.00 H new ATOM 0 HG2 GLN A 2 4.231 -3.436 -3.260 1.00 0.00 H new ATOM 0 HG3 GLN A 2 5.660 -3.709 -2.282 1.00 0.00 H new ATOM 0 HE21 GLN A 2 2.427 -4.856 -3.036 1.00 0.00 H new ATOM 0 HE22 GLN A 2 2.479 -6.269 -1.976 1.00 0.00 H new ATOM 38 N TRP A 3 0.931 -2.350 -1.439 1.00 0.00 N ATOM 39 CA TRP A 3 -0.386 -2.986 -1.712 1.00 0.00 C ATOM 40 C TRP A 3 -1.554 -1.970 -1.971 1.00 0.00 C ATOM 41 O TRP A 3 -1.447 -0.764 -1.739 1.00 0.00 O ATOM 42 CB TRP A 3 -0.662 -4.018 -0.574 1.00 0.00 C ATOM 43 CG TRP A 3 -1.310 -3.495 0.724 1.00 0.00 C ATOM 44 CD1 TRP A 3 -2.686 -3.617 0.968 1.00 0.00 C ATOM 45 CD2 TRP A 3 -0.816 -2.749 1.783 1.00 0.00 C ATOM 46 NE1 TRP A 3 -3.093 -2.907 2.104 1.00 0.00 N ATOM 47 CE2 TRP A 3 -1.913 -2.407 2.615 1.00 0.00 C ATOM 48 CE3 TRP A 3 0.493 -2.323 2.122 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -1.708 -1.656 3.793 1.00 0.00 C ATOM 50 CZ3 TRP A 3 0.674 -1.608 3.309 1.00 0.00 C ATOM 51 CH2 TRP A 3 -0.409 -1.280 4.132 1.00 0.00 C ATOM 0 H TRP A 3 1.091 -2.156 -0.451 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.340 -3.513 -2.665 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.305 -4.800 -0.979 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.285 -4.488 -0.310 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.357 -4.194 0.349 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -4.038 -2.788 2.468 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.331 -2.546 1.478 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.542 -1.378 4.420 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.669 -1.303 3.597 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -0.236 -0.727 5.044 1.00 0.00 H new ATOM 62 N GLN A 4 -2.706 -2.513 -2.397 1.00 0.00 N ATOM 63 CA GLN A 4 -3.981 -1.749 -2.532 1.00 0.00 C ATOM 64 C GLN A 4 -4.869 -1.791 -1.235 1.00 0.00 C ATOM 65 O GLN A 4 -4.562 -1.077 -0.278 1.00 0.00 O ATOM 66 CB GLN A 4 -4.632 -2.042 -3.923 1.00 0.00 C ATOM 67 CG GLN A 4 -4.691 -3.497 -4.474 1.00 0.00 C ATOM 68 CD GLN A 4 -5.541 -4.483 -3.676 1.00 0.00 C ATOM 69 OE1 GLN A 4 -6.764 -4.497 -3.726 1.00 0.00 O ATOM 70 NE2 GLN A 4 -4.929 -5.233 -2.797 1.00 0.00 N ATOM 0 H GLN A 4 -2.791 -3.495 -2.661 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.794 -0.676 -2.570 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.656 -1.670 -3.884 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -4.102 -1.439 -4.660 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -5.073 -3.462 -5.494 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.674 -3.885 -4.527 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.910 -5.230 -2.745 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -5.470 -5.821 -2.163 1.00 0.00 H new ATOM 79 N ARG A 5 -5.954 -2.589 -1.172 1.00 0.00 N ATOM 80 CA ARG A 5 -6.822 -2.713 0.038 1.00 0.00 C ATOM 81 C ARG A 5 -7.082 -4.209 0.446 1.00 0.00 C ATOM 82 O ARG A 5 -8.204 -4.727 0.411 1.00 0.00 O ATOM 83 CB ARG A 5 -8.094 -1.859 -0.203 1.00 0.00 C ATOM 84 CG ARG A 5 -8.909 -1.579 1.092 1.00 0.00 C ATOM 85 CD ARG A 5 -10.417 -1.889 1.008 1.00 0.00 C ATOM 86 NE ARG A 5 -10.560 -3.362 0.883 1.00 0.00 N ATOM 87 CZ ARG A 5 -11.700 -4.042 0.829 1.00 0.00 C ATOM 88 NH1 ARG A 5 -12.881 -3.493 0.966 1.00 0.00 N ATOM 89 NH2 ARG A 5 -11.629 -5.325 0.630 1.00 0.00 N ATOM 0 H ARG A 5 -6.261 -3.169 -1.953 1.00 0.00 H new ATOM 0 HA ARG A 5 -6.317 -2.316 0.919 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.804 -0.909 -0.653 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -8.734 -2.370 -0.922 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.480 -2.166 1.904 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -8.786 -0.529 1.358 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -10.934 -1.527 1.897 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -10.865 -1.386 0.152 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.698 -3.905 0.834 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -12.961 -2.489 1.124 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -13.721 -4.070 0.915 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.720 -5.775 0.522 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.482 -5.882 0.582 1.00 0.00 H new ATOM 103 N ASN A 6 -6.007 -4.881 0.883 1.00 0.00 N ATOM 104 CA ASN A 6 -6.013 -6.289 1.379 1.00 0.00 C ATOM 105 C ASN A 6 -4.606 -6.562 2.005 1.00 0.00 C ATOM 106 O ASN A 6 -3.657 -6.851 1.269 1.00 0.00 O ATOM 107 CB ASN A 6 -6.365 -7.286 0.227 1.00 0.00 C ATOM 108 CG ASN A 6 -6.543 -8.766 0.589 1.00 0.00 C ATOM 109 OD1 ASN A 6 -5.839 -9.642 0.099 1.00 0.00 O ATOM 110 ND2 ASN A 6 -7.510 -9.114 1.405 1.00 0.00 N ATOM 0 H ASN A 6 -5.078 -4.460 0.907 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.782 -6.438 2.137 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -7.287 -6.943 -0.242 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.580 -7.218 -0.526 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -7.665 -10.099 1.621 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -8.107 -8.400 1.823 1.00 0.00 H new ATOM 117 N ILE A 7 -4.446 -6.443 3.342 1.00 0.00 N ATOM 118 CA ILE A 7 -3.103 -6.578 4.004 1.00 0.00 C ATOM 119 C ILE A 7 -2.809 -8.079 4.378 1.00 0.00 C ATOM 120 O ILE A 7 -1.841 -8.685 3.919 1.00 0.00 O ATOM 121 CB ILE A 7 -2.867 -5.621 5.252 1.00 0.00 C ATOM 122 CG1 ILE A 7 -3.742 -4.334 5.351 1.00 0.00 C ATOM 123 CG2 ILE A 7 -1.354 -5.305 5.345 1.00 0.00 C ATOM 124 CD1 ILE A 7 -3.437 -3.334 6.483 1.00 0.00 C ATOM 0 H ILE A 7 -5.213 -6.256 3.988 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.385 -6.242 3.256 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.218 -6.181 6.119 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.659 -3.801 4.404 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.782 -4.645 5.452 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.171 -4.649 6.196 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.796 -6.232 5.475 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.029 -4.811 4.429 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.127 -2.493 6.421 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.554 -3.829 7.447 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.414 -2.972 6.383 1.00 0.00 H new ATOM 136 N ARG A 8 -3.660 -8.641 5.253 1.00 0.00 N ATOM 137 CA ARG A 8 -3.580 -10.034 5.767 1.00 0.00 C ATOM 138 C ARG A 8 -4.271 -11.079 4.836 1.00 0.00 C ATOM 139 O ARG A 8 -5.421 -10.902 4.414 1.00 0.00 O ATOM 140 CB ARG A 8 -4.178 -10.081 7.208 1.00 0.00 C ATOM 141 CG ARG A 8 -5.530 -9.332 7.472 1.00 0.00 C ATOM 142 CD ARG A 8 -5.543 -8.346 8.661 1.00 0.00 C ATOM 143 NE ARG A 8 -4.425 -7.362 8.560 1.00 0.00 N ATOM 144 CZ ARG A 8 -4.150 -6.405 9.447 1.00 0.00 C ATOM 145 NH1 ARG A 8 -4.969 -6.047 10.404 1.00 0.00 N ATOM 146 NH2 ARG A 8 -3.006 -5.789 9.358 1.00 0.00 N ATOM 0 H ARG A 8 -4.452 -8.127 5.640 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.528 -10.318 5.790 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.319 -11.128 7.476 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.433 -9.674 7.892 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.800 -8.784 6.569 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.308 -10.077 7.637 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.495 -7.817 8.687 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.460 -8.899 9.596 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.819 -7.427 7.742 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.874 -6.508 10.500 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.702 -5.307 11.053 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.346 -6.043 8.623 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.770 -5.053 10.023 1.00 0.00 H new